5-oxo-2-(pyridine-2-carbonyl)hexanoate

C12H12NO4- — CID 22758234

IUPAC5-oxo-2-(pyridine-2-carbonyl)hexanoate
SMILESCC(=O)CCC(C(=O)[O-])C(=O)c1ccccn1
InChIInChI=1S/C12H13NO4/c1-8(14)5-6-9(12(16)17)11(15)10-4-2-3-7-13-10/h2-4,7,9H,5-6H2,1H3,(H,16,17)/p-1
InChIKeyXRDMKXDZFGVNBC-UHFFFAOYSA-M
MW234.23 g/mol
LogP-0.00
Rot. Bonds6

About 5-oxo-2-(pyridine-2-carbonyl)hexanoate

5-oxo-2-(pyridine-2-carbonyl)hexanoate (PubChem CID 22758234) has the molecular formula C12H12NO4- and a molecular weight of 234.23 g/mol. Its IUPAC name is 5-oxo-2-(pyridine-2-carbonyl)hexanoate.

Molecular Properties

Compound Name5-oxo-2-(pyridine-2-carbonyl)hexanoate
PubChem CID22758234
Molecular FormulaC12H12NO4-
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name5-oxo-2-(pyridine-2-carbonyl)hexanoate
SMILESCC(=O)CCC(C(=O)[O-])C(=O)c1ccccn1
InChIInChI=1S/C12H13NO4/c1-8(14)5-6-9(12(16)17)11(15)10-4-2-3-7-13-10/h2-4,7,9H,5-6H2,1H3,(H,16,17)/p-1
InChIKeyXRDMKXDZFGVNBC-UHFFFAOYSA-M
XLogP-0.00
TPSA87.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 58764813
1-pyridin-2-ylbutane-1,3-dione
CID 12707221
2,2-diethoxy-1-pyridin-2-ylethanone
CID 13057565
europium(3+);pyridine-2-carboxylate
CID 172810679
propan-2-one;1-pyridin-2-ylethanone
CID 158043833
1-pyridin-2-ylethanone;dihydrochloride
CID 174550471
2-methyl-1-pyridin-2-ylhex-4-en-1-one
CID 131866661
dimethylazanium;pyridine-2-carboxylate
CID 67178639
2-anilino-1-pyridin-2-ylpropan-1-one
CID 160887436
molecular iodine;1-pyridin-2-ylethanone
CID 169427217
2-ethyl-1-piperidin-1-yl-3-pyridin-2-ylpropane-1,3-dione
CID 102370657
2,7-diaminooctanedioate;bis(palladium(2+));bis(2-pyridin-2-ylpyridine);dichloride
CID 3081848

Frequently Asked Questions

What is the IUPAC name of 5-oxo-2-(pyridine-2-carbonyl)hexanoate?
The IUPAC name of 5-oxo-2-(pyridine-2-carbonyl)hexanoate (CID 22758234) is 5-oxo-2-(pyridine-2-carbonyl)hexanoate.
What is the SMILES notation for 5-oxo-2-(pyridine-2-carbonyl)hexanoate?
The canonical SMILES for 5-oxo-2-(pyridine-2-carbonyl)hexanoate is CC(=O)CCC(C(=O)[O-])C(=O)c1ccccn1.
What is the InChIKey of 5-oxo-2-(pyridine-2-carbonyl)hexanoate?
The InChIKey is XRDMKXDZFGVNBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13NO4/c1-8(14)5-6-9(12(16)17)11(15)10-4-2-3-7-13-10/h2-4,7,9H,5-6H2,1H3,(H,16,17)/p-1.
What are the key properties of 5-oxo-2-(pyridine-2-carbonyl)hexanoate?
5-oxo-2-(pyridine-2-carbonyl)hexanoate has a molecular weight of 234.23 g/mol, XLogP of -0.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-2-(pyridine-2-carbonyl)hexanoate is sourced from PubChem (CID 22758234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).